An unexpected single crystal structure of nickel(II) complex: Spectral, DFT, NLO, magnetic and molecular docking studies

Synthesis, characterization and DFT investigation of new metal complexes of Ni(II), Mn(II) and VO(IV) containing N,O-donor Schiff base ligand

(2021) Djouhra Aggoun et al.   JOURNAL OF MOLECULAR STRUCTURE

Identification of Potential SARS-CoV-2 Main Protease and Spike Protein Inhibitors from the Genus Aloe: An In Silico Study for Drug Development

(2021) Mohamed E. Abouelela et al.   MOLECULES

Screening of cryptogamic secondary metabolites as putative inhibitors of SARS-CoV-2 main protease and ribosomal binding domain of spike glycoprotein by molecular docking and molecular dynamics approaches

(2021) G. Prateeksha et al.   JOURNAL OF MOLECULAR STRUCTURE

Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines

(2020) Xin Liu et al.   Journal of Genetics and Genomics

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

(2020) Salman Ali Khan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

(2020) Linlin Zhang et al.   SCIENCE

Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants

(2020) Muhammad Tahir ul Qamar et al.   Journal of Pharmaceutical Analysis

Cobalt(II), Nickel(II) and Zinc(II) complexes based on DHA: Synthesis, X-ray crystal structure, antibacterial activity and DFT computational studies

(2020) Amel Marir et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, optical, morphology characterization and DFT studies of nano sized Cu(II) complexes containing schiff base using green synthesis

(2020) T.A. Yousef   JOURNAL OF MOLECULAR STRUCTURE

DFT studies of disubstituted diphenyldithiophosphates of nickel(II): Structural and some spectral parameters

(2019) Sandeep Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

Design, synthesis, characterization, antimicrobial evaluation and molecular modeling studies of some dehydroacetic acid-chalcone-1,2,3-triazole hybrids

(2018) Kashmiri Lal et al.   BIOORGANIC CHEMISTRY

New Cu (II), Co(II) and Ni(II) complexes of chalcone derivatives: Synthesis, X-ray crystal structure, electrochemical properties and DFT computational studies

(2018) Salima Tabti et al.   JOURNAL OF MOLECULAR STRUCTURE

First Theoretical Framework of Triphenylamine–Dicyanovinylene-Based Nonlinear Optical Dyes: Structural Modification of π-Linkers

(2018) Muhammad Usman Khan et al.   Journal of Physical Chemistry C

Oxovanadium(IV) and ruthenium(II) carbonyl complexes of ONS-donor ligands derived from dehydroacetic acid and dithiocarbazate: Synthesis, characterization, antioxidant activity, DNA binding and in vitro cytotoxicity

(2018) Amira M. Sarhan et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Synthesis and antibacterial activities of enamine derivatives of dehydroacetic acid

(2017) Alex G. Baldwin et al.   MEDICINAL CHEMISTRY RESEARCH

Current and Future Perspectives on the Development, Evaluation, and Application of in Silico Approaches for Predicting Toxicity

(2016) Grace Patlewicz et al.   CHEMICAL RESEARCH IN TOXICOLOGY

An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

(2016) Thanigaimalai Pillaiyar et al.   JOURNAL OF MEDICINAL CHEMISTRY

Preparation, physical and chemical studies on metal complexes of Schiff bases as a nucleus key to prepare nanometer oxides have catalytic applications: Nickel (II) complexes derived from 4-aminoantipyrine derivatives

(2016) Samy M. El-Megharbel et al.   JOURNAL OF MOLECULAR LIQUIDS

Synthesis, characterization and X-ray crystal structure of novel nickel Schiff base complexes and investigation of their catalytic activity in the electrocatalytic reduction of alkyl and aryl halides

(2016) Ali Ourari et al.   Journal of the Iranian Chemical Society

Synthesis, X-ray crystal structures and catecholase activity investigation of new chalcone ligands

(2015) Salima Thabti et al.   JOURNAL OF MOLECULAR STRUCTURE

A novel copper(ii) complex with an unsymmetrical tridentate-Schiff base: synthesis, crystal structure, electrochemical, morphological and electrocatalytic behaviors toward electroreduction of alkyl and aryl halides

(2015) Ali Ourari et al.   RSC Advances

Synthesis, X-ray crystal structure, DFT calculation and catalytic activity of two new oxido-vanadium(V) complexes containing ONO tridentate Schiff bases

(2014) S. Yousef Ebrahimipour et al.   POLYHEDRON

Synthesis of metal complexes involving Schiff base ligand with methylenedioxy moiety: Spectral, thermal, XRD and antimicrobial studies

(2014) M.L. Sundararajan et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Tetradentate N2O2type Nickel(II) Schiff base complexes derived frommeso-1,2-diphenyle-1,2-ethylenediamine: synthesis, characterization, crystal structures, electrochemistry, and catalytic studies

(2013) Mahsa Pooyan et al.   JOURNAL OF COORDINATION CHEMISTRY

Bidentate coordinating behaviour of chalcone based ligands towards oxocations: VO(IV) and Mo(V)

(2013) B.T. Thaker et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

WinGXandORTEP for Windows: an update

(2012) Louis J. Farrugia   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Structures and biological activity of cinnamoyl derivatives of coumarins and dehydroacetic acid and their boron difluoride complexes

(2012) K. V. Tambov et al.   RUSSIAN CHEMICAL BULLETIN

Effect of π-conjugation spacer (CC) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study

(2012) Muhammad Ramzan Saeed Ashraf Janjua et al.   Computational and Theoretical Chemistry

A DFT Study on The Two-Dimensional Second-Order Nonlinear Optical (NLO) Response of Terpyridine-Substituted Hexamolybdates: Physical Insight on 2D Inorganic-Organic Hybrid Functional Materials

(2011) Muhammad Ramzan Saeed Ashraf Janjua et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Synthesis, spectral, thermal and biological studies of transition metal complexes of 4-hydroxy-3-[3-(4-hydroxyphenyl)-acryloyl]-6-methyl-pyran-2-one

(2011) Vaibhav Patange et al.   JOURNAL OF THE SERBIAN CHEMICAL SOCIETY

Synthesis and characterization of nickel(II) and copper(II) complexes with tetradentate Schiff base ligands

(2010) Prasanta Bhowmik et al.   INORGANICA CHIMICA ACTA

Electronic structure and vibrational frequencies in dehydroacetic acid (DHA) transition-metal complexes: A DFT study

(2010) Fairouz Zouchoune et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Mn(II), Co(II) and Ni(II) complexes of 4-(2-thiazolylazo)resorcinol: Syntheses, characterization, catalase-like activity, thermal and electrochemical behaviour

(2009) Fatma Karipcin et al.   DYES AND PIGMENTS